phenylalanine residues trimeran amyloid fragment, a trimer of phenylalanine residues in mixed H-bonded-stacked conformation, the binding of one of the “outer” residues is evaluated.From Dataset: L7 dataset Dataset reference: Sedlak, R., Janowski, T., Pitoňák, M., Řezáč, J., Pulay, P., Hobza, P., J. Chem. Theory Comput., 9(8), 3364-3374 (2013) Optimization level: DFT-D TPSS/TZVP Structure:
87
C -4.127537870 -8.273546616 -15.224887136 C -4.997304450 -7.682799946 -16.150262527 C -6.056402264 -8.450503677 -16.653266567 C -6.260254843 -9.759694482 -16.217693057 C -5.400847271 -10.326977789 -15.275882040 C -4.326628864 -9.582890398 -14.788045541 C -4.820615254 -6.240143279 -16.558152750 C -5.697086197 -5.258939283 -15.718866483 C -5.414711924 -3.817755978 -16.179678449 C -7.938789449 -6.041588342 -14.998099846 C -9.397267991 -6.178133644 -15.394150452 N -4.474219687 -3.160080652 -15.461405584 N -7.120764002 -5.492756063 -15.925399814 O -7.534295820 -6.441357584 -13.892726757 O -5.989625473 -3.354133634 -17.169426636 H -9.632640471 -7.243384178 -15.485983197 H -4.267605824 -2.202196817 -15.716411994 H -10.022254473 -5.766657655 -14.596809115 H -9.640526476 -5.679898688 -16.336960351 H -7.504469920 -5.059241640 -16.761218364 H -5.482755729 -5.389187723 -14.656555583 H -5.074893654 -6.099081866 -17.615076988 H -3.776712027 -5.936398286 -16.426166674 H -6.727090374 -8.012859807 -17.388868559 H -3.288316243 -7.699107680 -14.838954122 H -7.089663302 -10.338585455 -16.615526949 H -3.650657115 -10.017818292 -14.057445226 H -5.563780769 -11.342466123 -14.927065818 H -4.170184223 -3.512149209 -14.551470796 C -3.969850386 -4.923723910 -11.758047329 C -4.851107287 -6.024974816 -11.146589571 C -7.159686296 -5.649345992 -10.366777546 C -4.456497901 -7.385828090 -11.789262126 C -5.180605864 -8.557111083 -11.171393686 C -6.442162668 -8.946221846 -11.643416091 C -7.132821335 -9.992329767 -11.029697220 C -6.572851125 -10.666029156 -9.942815918 C -5.309206800 -10.298035658 -9.478794674 C -4.619418735 -9.253655394 -10.093285587 C -8.609739631 -5.527168453 -10.792593387 C -3.166799506 -5.116686917 -7.134487632 C -4.301975639 -5.956928869 -6.502813034 C -5.942866851 -4.271725404 -5.766063081 C -4.394793939 -7.358398473 -7.127438517 C -5.394350490 -8.255824473 -6.432851009 C -5.024113116 -9.002965833 -5.307342651 C -5.943663858 -9.832047950 -4.664863467 C -7.251822837 -9.925928981 -5.143321308 C -7.630286837 -9.186550945 -6.264839373 C -6.708502419 -8.359150188 -6.905829511 C -7.324477235 -3.687296941 -5.987530761 N -6.261056218 -5.743957576 -11.375104077 N -2.982200662 -4.469610011 -10.962843381 N -2.761063416 -4.089719010 -6.351989108 N -5.565672980 -5.231403777 -6.648939152 O -4.139587446 -4.532793239 -12.924494908 O -6.836362423 -5.645193767 -9.164766975 O -2.683773511 -5.362826157 -8.250422142 O -5.211744520 -3.909626578 -4.825979136 H -7.975252844 -4.021613945 -5.172458932 H -2.120934328 -3.406650255 -6.739460896 H -7.266046317 -2.596548997 -5.941346795 H -2.336484998 -3.787524812 -11.341477259 H -9.199942089 -6.249715616 -10.222306398 H -8.969420538 -4.524949176 -10.536114483 H -7.761899951 -3.997788673 -6.939896067 H -6.111309009 -5.396826705 -7.500547496 H -4.110490575 -6.038844320 -5.427480601 H -4.657155389 -7.265590976 -8.183670064 H -3.395714460 -7.804539309 -7.083215825 H -7.002167441 -7.795140975 -7.786922432 H -4.003662981 -8.938422182 -4.933935209 H -8.644798681 -9.259768245 -6.647536096 H -5.638533887 -10.408023036 -3.795132765 H -7.968854889 -10.574256761 -4.647101692 H -3.347788782 -3.835839580 -5.549569859 H -8.746691973 -5.704229226 -11.861656559 H -6.615231397 -5.861317161 -12.329945162 H -4.707387725 -6.061011626 -10.065901451 H -4.678428355 -7.324390513 -12.858504595 H -3.372768728 -7.507197641 -11.678320358 H -6.878366440 -8.426736911 -12.492100956 H -3.635739284 -8.967934092 -9.727743629 H -8.111024354 -10.283061421 -11.403870442 H -4.867631028 -10.814272769 -8.631675439 H -7.115798861 -11.472677154 -9.458593909 H -2.854914493 -4.784766717 -9.994773547 save structure as file.. |
| method | counterpoise corrected | remark | value |
| QCISD(T)/CBS | yes | -25.76 | |
| QCISD/CBS | yes | -24.23 | |
| MP2.X/CBS | yes | -25.24 | |
| MP2.5/CBS | yes | -25.46 | |
| MP2C/CBS | yes | -24.82 | |
| MP3/CBS | yes | -24.56 | |
| MP2/CBS | yes | -26.36 | |
| SCS(MI)-MP2/CBS | yes | -26.16 | |
| SCS-MP2/CBS | yes | -22.77 | |
| B3-LYP-D3/def2-QZVP | no | -25.99 | |
| BLYP-D3/def2-QZVP | no | -25.56 | |
| TPSS-D3/def2-QZVP | no | -24.23 | |
| PW6D95-D3/def2-QZVP | no | -24.07 | |
| M06-2X-D3/def2-QZVP | no | -25.63 | |
| M06-2X/def2-QZVP | no | -23.38 | |
| TPSS-D/TZVP | no | -24.46 | |
| PM6-D3H4 | no | -25.43 | |
| PM6-DH2 | no | -24.91 | |
| PM6-D | no | -22.8 | |
| SCC-DFTB-D | no | -20.17 |